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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Nov-2020 | GD3largeFe4H2O_7_20from5 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.53686371; Eh | |||
 | 20-Nov-2020 | GD3largeFe4OH_8_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.06323877; Eh | |||
 | 20-Nov-2020 | GD3largeFe4Or_8_19 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.39198949; Eh | |||
 | 21-Dec-2020 | Gd_0 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -46.01742778; Eh | |||
| 21-Dec-2020 | Gd_1_5 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -46.58764772; Eh | |||
| 15-Dec-2020 | Gd_crystal | Wang, Fei | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -6797.92785858; eV | |||
| 23-Jun-2021 | H2 | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -1.17853938133; Eh | |||
| 23-Jun-2021 | H2_elimination_TS | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1530.16578890; Eh | |||
 | 20-Nov-2020 | H2O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GENECP | -76.4251273544; Eh | |||
| 1-Feb-2017 | /Ih(7)-C80 Sc3N@Ih(7)-C80H6 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -27.47416130; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ca@Ih-C60Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.34579728; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ih-C60F | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.30153198; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ih-C60H2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.46342343; Eh | |||
| 1-Feb-2017 | /Ih-C60 Sr@Ih-C60Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.34671925; Eh | |||
 | 18-Jul-2021 | Intermediate_666_2a_ | Moreno Vicente, Antonio | ADF; 2018 | Geometry optimization | PBE | TZP | -32.54454497; Eh | |||
 | 18-Mar-2016 | IPR_36 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.80487066; Eh | |||
 | 18-Mar-2016 | IPR_44 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.79038824; Eh | |||
 | 18-Mar-2016 | IPR_86 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.76455501; Eh | |||
 | 29-Sep-2020 | KSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - | |||
 | 29-Sep-2020 | KSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - |